Seven isofurazano energetic compounds were designed by taking new carriers for melt-castable explosives as research target and isofurazan as basic structural unit.The density functional theory is used to study the geometric configuration,density,enthalpy of formation,detonation properties,bond dissociation energy,electrostatic potential and impact sensitivity of isofurazano energetic derivatives at multiple basis set levels,respectively.Melting points of designed compounds are predicted based on group contribution theory.Results show that the density distributions of seven designed compounds are 1.807-1.939 g/cm3,the detonation velocity is in the range of 8.4-9.7 km/s,the melting point is 61-118 ℃,and the impact sensitivity is in the range of 13-54 cm.Except for the nitrate derivative,the weakest bond dissociation energies of other compounds are 240-250 kJ/mol.According to the theoretically calculated results,two kinds of potential high-energy isofurazano carriers for melt-castable explosives are selected:2,2'-dinitroazodiisofuzazan and 3,5-dinitrofurazanisofuroxan.Melting points and characteristic drop heights of two selected compounds are 80 ℃ and 118 ℃,20 cm and 23 cm,respectively,and their energy levels approach to that of 3,4-dinitrofurazanfuroxan.%以新型熔铸炸药载体为研究目标,以异呋咱为基本结构单元,设计了7种异呋咱含能化合物,运用密度泛函理论,在多个基组水平上分别研究了异呋咱含能衍生物的几何结构、密度、生成焓、爆轰参数、键离解能、静电势和撞击感度.基于基团贡献理论,预测了设计化合物的熔点.结果表明:所设计的7种化合物密度分布在1.807 ～1.939 g/cm3,爆速分布范围为8.4 ～9.7 km/s,熔点范围为61～118℃,撞击感度分布范围为13～54 cm;除硝酸酯基衍生物外,其余化合物的最弱键离解能范围为240 ～ 250 k J/mol.根据理论计算结果,筛选出两种潜在的高能量异呋咱熔铸炸药载体:2,2’-二硝基偶氮双异呋咱和3,5-二硝基呋咱基氧化异呋咱,其熔点分别为80℃和1 18℃,特性落高分别为20 cm和23 cm,能量水平均接近3,4-二-硝基呋咱基氧化呋咱.
展开▼
